(2-ethoxyphenyl)methyl 2-nitrocyclopropane-1-carboxylate

C13H15NO5 — CID 55728583

IUPAC(2-ethoxyphenyl)methyl 2-nitrocyclopropane-1-carboxylate
SMILESCCOc1ccccc1COC(=O)C1CC1[N+](=O)[O-]
InChIInChI=1S/C13H15NO5/c1-2-18-12-6-4-3-5-9(12)8-19-13(15)10-7-11(10)14(16)17/h3-6,10-11H,2,7-8H2,1H3
InChIKeyDSGZULDIGJXJGU-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.79
Rot. Bonds6

About (2-ethoxyphenyl)methyl 2-nitrocyclopropane-1-carboxylate

(2-ethoxyphenyl)methyl 2-nitrocyclopropane-1-carboxylate (PubChem CID 55728583) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is (2-ethoxyphenyl)methyl 2-nitrocyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2-ethoxyphenyl)methyl 2-nitrocyclopropane-1-carboxylate
PubChem CID55728583
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name(2-ethoxyphenyl)methyl 2-nitrocyclopropane-1-carboxylate
SMILESCCOc1ccccc1COC(=O)C1CC1[N+](=O)[O-]
InChIInChI=1S/C13H15NO5/c1-2-18-12-6-4-3-5-9(12)8-19-13(15)10-7-11(10)14(16)17/h3-6,10-11H,2,7-8H2,1H3
InChIKeyDSGZULDIGJXJGU-UHFFFAOYSA-N
XLogP1.79
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)methyl 2-nitrocyclopropane-1-carboxylate?
The IUPAC name of (2-ethoxyphenyl)methyl 2-nitrocyclopropane-1-carboxylate (CID 55728583) is (2-ethoxyphenyl)methyl 2-nitrocyclopropane-1-carboxylate.
What is the SMILES notation for (2-ethoxyphenyl)methyl 2-nitrocyclopropane-1-carboxylate?
The canonical SMILES for (2-ethoxyphenyl)methyl 2-nitrocyclopropane-1-carboxylate is CCOc1ccccc1COC(=O)C1CC1[N+](=O)[O-].
What is the InChIKey of (2-ethoxyphenyl)methyl 2-nitrocyclopropane-1-carboxylate?
The InChIKey is DSGZULDIGJXJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-2-18-12-6-4-3-5-9(12)8-19-13(15)10-7-11(10)14(16)17/h3-6,10-11H,2,7-8H2,1H3.
What are the key properties of (2-ethoxyphenyl)methyl 2-nitrocyclopropane-1-carboxylate?
(2-ethoxyphenyl)methyl 2-nitrocyclopropane-1-carboxylate has a molecular weight of 265.26 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)methyl 2-nitrocyclopropane-1-carboxylate is sourced from PubChem (CID 55728583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).